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#$Date: 2016-03-26 03:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180191 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/87/7108718.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7108718
loop_
_publ_author_name
'Ji-Dong Leng'
'Jun-Liang Liu'
'Yan-Zhen Zheng'
'Liviu Ungur'
'Liviu F. Chibotaru'
'Fu-Sheng Guo'
'Ming-Liang Tong'
_publ_section_title
;
 Relaxations in heterolanthanide dinuclear single-molecule magnets
;
_journal_name_full               Chem.Commun.
_journal_page_first              158
_journal_paper_doi               10.1039/c2cc37036k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C16 H30 Cl4 N2 O7 Yb2'
_chemical_formula_weight         850.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.534(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.378(3)
_cell_length_b                   9.2501(16)
_cell_length_c                   8.8674(16)
_cell_measurement_temperature    123(2)
_cell_volume                     1250.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3500
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    7.898
_exptl_absorpt_correction_T_max  0.5056
_exptl_absorpt_correction_T_min  0.2878
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.748
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+2.2487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                1271
_reflns_number_total             1301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37036k.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7108718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.384843(12) 0.0000 1.02364(2) 0.01431(9) Uani 1 2 d S . .
Cl1 Cl 0.37122(7) 0.23132(13) 1.19367(12) 0.0403(3) Uani 1 1 d . A .
O1 O 0.4784(2) 0.0000 0.8592(4) 0.0147(7) Uani 1 2 d S . .
O2 O 0.31937(15) 0.1566(3) 0.8370(3) 0.0191(5) Uani 1 1 d . A .
H2O H 0.2671 0.1864 0.8283 0.023 Uiso 1 1 d R . .
C1 C 0.4617(3) 0.0000 0.6957(5) 0.0177(10) Uani 1 2 d S . .
H1 H 0.5194 0.0000 0.6554 0.021 Uiso 1 2 calc SR A .
C2 C 0.4124(2) 0.1357(4) 0.6391(4) 0.0203(7) Uani 1 1 d . A .
H2A H 0.4434 0.2210 0.6874 0.024 Uiso 1 1 calc R . .
H2B H 0.4128 0.1439 0.5278 0.024 Uiso 1 1 calc R . .
C3 C 0.3181(2) 0.1376(4) 0.6725(4) 0.0191(7) Uani 1 1 d . . .
H3 H 0.2873 0.2220 0.6191 0.023 Uiso 1 1 calc R A .
C4 C 0.2694(3) 0.0000 0.6182(6) 0.0201(10) Uani 1 2 d S . .
H4A H 0.2595 0.0000 0.5056 0.024 Uiso 1 2 calc SR . .
H4B H 0.2113 0.0000 0.6549 0.024 Uiso 1 2 calc SR . .
N1 N 0.2297(3) 0.0000 1.0508(5) 0.0310(10) Uani 0.50 2 d SP A 1
C5 C 0.1540(6) 0.0000 1.0526(12) 0.019(2) Uani 0.50 2 d SP A 1
C6 C 0.0576(7) 0.0000 1.0445(15) 0.035(3) Uani 0.50 2 d SP . 1
H6A H 0.0385 0.0000 1.1431 0.053 Uiso 0.50 2 d SPR . 1
H6B H 0.0360 0.0844 0.9898 0.053 Uiso 0.50 1 d PR . 1
O1W O 0.2297(3) 0.0000 1.0508(5) 0.0310(10) Uani 0.50 2 d SP A 2
H1WA H 0.2204 0.0000 1.1477 0.037 Uiso 0.50 2 d SPR A 2
H1WB H 0.2131 -0.0732 1.0042 0.037 Uiso 0.25 1 d PR A 2
N2 N 0.1223(7) 0.0000 1.2848(11) 0.029(2) Uani 0.50 2 d SP . .
C7 C 0.0708(7) 0.0000 1.3666(12) 0.024(2) Uani 0.50 2 d SP . .
C8 C 0.004(2) 0.0000 1.4718(19) 0.039(5) Uani 0.50 2 d SP . .
H8A H -0.0284 -0.0813 1.4294 0.059 Uiso 0.50 1 d PR . .
H8B H 0.0236 0.0000 1.5788 0.059 Uiso 0.50 2 d SPR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Yb1 O1 69.19(13) . 5_657
O1 Yb1 O2 77.64(9) . 6
O1 Yb1 O2 128.89(8) 5_657 6
O1 Yb1 O2 77.64(9) . .
O1 Yb1 O2 128.89(8) 5_657 .
O2 Yb1 O2 76.98(12) 6 .
O1 Yb1 N1 144.07(13) . .
O1 Yb1 N1 146.74(12) 5_657 .
O2 Yb1 N1 74.43(9) 6 .
O2 Yb1 N1 74.43(9) . .
O1 Yb1 Cl1 119.39(4) . .
O1 Yb1 Cl1 82.77(5) 5_657 .
O2 Yb1 Cl1 148.31(6) 6 .
O2 Yb1 Cl1 80.94(6) . .
N1 Yb1 Cl1 77.94(6) . .
O1 Yb1 Cl1 119.39(4) . 6
O1 Yb1 Cl1 82.77(5) 5_657 6
O2 Yb1 Cl1 80.94(6) 6 6
O2 Yb1 Cl1 148.31(6) . 6
N1 Yb1 Cl1 77.94(6) . 6
Cl1 Yb1 Cl1 108.19(6) . 6
O1 Yb1 C1 92.06(12) . 5_657
O1 Yb1 C1 22.87(12) 5_657 5_657
O2 Yb1 C1 139.47(7) 6 5_657
O2 Yb1 C1 139.47(7) . 5_657
N1 Yb1 C1 123.87(13) . 5_657
Cl1 Yb1 C1 70.21(5) . 5_657
Cl1 Yb1 C1 70.21(5) 6 5_657
O1 Yb1 Yb1 34.97(8) . 5_657
O1 Yb1 Yb1 34.22(8) 5_657 5_657
O2 Yb1 Yb1 104.84(6) 6 5_657
O2 Yb1 Yb1 104.84(6) . 5_657
N1 Yb1 Yb1 179.04(10) . 5_657
Cl1 Yb1 Yb1 102.60(2) . 5_657
Cl1 Yb1 Yb1 102.60(2) 6 5_657
C1 Yb1 Yb1 57.09(8) 5_657 5_657
O1 Yb1 H1WB 132.9 . .
O1 Yb1 H1WB 152.3 5_657 .
O2 Yb1 H1WB 58.1 6 .
O2 Yb1 H1WB 77.5 . .
N1 Yb1 H1WB 17.2 . .
Cl1 Yb1 H1WB 95.1 . .
Cl1 Yb1 H1WB 71.6 6 .
C1 Yb1 H1WB 131.6 5_657 .
Yb1 Yb1 H1WB 162.3 5_657 .
C1 O1 Yb1 128.9(3) . .
C1 O1 Yb1 120.3(3) . 5_657
Yb1 O1 Yb1 110.81(13) . 5_657
C3 O2 Yb1 125.5(2) . .
C3 O2 H2O 93.4 . .
Yb1 O2 H2O 125.9 . .
O1 C1 C2 110.4(2) . 6
O1 C1 C2 110.4(2) . .
C2 C1 C2 111.6(4) 6 .
O1 C1 Yb1 36.83(18) . 5_657
C2 C1 Yb1 122.9(2) 6 5_657
C2 C1 Yb1 122.9(2) . 5_657
O1 C1 H1 108.1 . .
C2 C1 H1 108.1 6 .
C2 C1 H1 108.1 . .
Yb1 C1 H1 71.2 5_657 .
C3 C2 C1 113.2(3) . .
C3 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
C3 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.8 . .
O2 C3 C2 107.9(3) . .
O2 C3 C4 110.9(3) . .
C2 C3 C4 111.8(3) . .
O2 C3 H3 108.7 . .
C2 C3 H3 108.7 . .
C4 C3 H3 108.7 . .
C3 C4 C3 113.5(4) . 6
C3 C4 H4A 108.9 . .
C3 C4 H4A 108.9 6 .
C3 C4 H4B 108.9 . .
C3 C4 H4B 108.9 6 .
H4A C4 H4B 107.7 . .
C5 N1 Yb1 175.2(6) . .
C5 N1 H1WA 72.5 . .
Yb1 N1 H1WA 112.3 . .
C5 N1 H1WB 76.1 . .
Yb1 N1 H1WB 101.3 . .
H1WA N1 H1WB 114.2 . .
N1 C5 C6 176.4(11) . .
N1 C5 H1WA 43.3 . .
C6 C5 H1WA 140.3 . .
N1 C5 H1WB 39.2 . .
C6 C5 H1WB 138.8 . .
H1WA C5 H1WB 70.2 . .
C5 C6 C6 157.6(14) . 5_557
C5 C6 H6A 112.4 . .
C6 C6 H6A 89.9 5_557 .
C5 C6 H6B 107.8 . .
C6 C6 H6B 62.1 5_557 .
H6A C6 H6B 109.6 . .
N2 C7 C8 179.9(16) . .
N2 C7 C8 172.4(14) . 5_558
C8 C7 C8 8(2) . 5_558
C8 C8 C7 151(9) 5_558 .
C8 C8 C7 22(7) 5_558 5_558
C7 C8 C7 172(2) . 5_558
C8 C8 H8A 100.8 5_558 .
C7 C8 H8A 97.2 . .
C7 C8 H8A 87.5 5_558 .
C8 C8 H8B 32.1 5_558 .
C7 C8 H8B 118.6 . .
C7 C8 H8B 53.7 5_558 .
H8A C8 H8B 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1 2.178(3) .
Yb1 O1 2.220(3) 5_657
Yb1 O2 2.327(2) 6
Yb1 O2 2.327(2) .
Yb1 N1 2.429(4) .
Yb1 Cl1 2.6416(11) .
Yb1 Cl1 2.6416(11) 6
Yb1 C1 3.198(5) 5_657
Yb1 Yb1 3.6207(7) 5_657
Yb1 H1WB 2.7100 .
O1 C1 1.439(5) .
O1 Yb1 2.220(3) 5_657
O2 C3 1.466(4) .
O2 H2O 0.8433 .
C1 C2 1.518(4) 6
C1 C2 1.518(4) .
C1 Yb1 3.198(5) 5_657
C1 H1 1.0000 .
C2 C3 1.518(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.522(4) .
C3 H3 1.0000 .
C4 C3 1.522(4) 6
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N1 C5 1.167(11) .
N1 H1WA 0.8896 .
N1 H1WB 0.8163 .
C5 C6 1.475(14) .
C5 H1WA 1.2370 .
C5 H1WB 1.2539 .
C6 C6 1.84(2) 5_557
C6 H6A 0.9578 .
C6 H6B 0.9554 .
N2 C7 1.143(15) .
C7 C8 1.47(2) .
C7 C8 1.95(2) 5_558
C8 C8 0.53(3) 5_558
C8 C7 1.95(2) 5_558
C8 H8A 0.9541 .
C8 H8B 0.9558 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2O Cl1 0.84 2.24 3.087(3) 179.3 7_557
O1W H1WA N2 0.89 2.06 2.817(11) 142.5 .
